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QuantumATK => General Questions and Answers => Topic started by: sukhito teh on September 12, 2022, 19:32

Title: Heisenberg Exchange of NiO with GGA+U
Post by: sukhito teh on September 12, 2022, 19:32

Dear developers and users,
I tried to calculate Heisenberg exchange of NiO, and the results show Ni1 and Ni2 have ferromagnetic coupling of about 15.4 meV, which is contradict to experiment or dft results.
I have attached my input files, any comments and suggestions are very much appreciated.

Title: Re: Heisenberg Exchange of NiO with GGA+U
Post by: sukhito teh on September 13, 2022, 06:32

I had also calculated the heisenberg exchange of CrI3 and Ni3TeO6, and both of them predicted ferromagnetic ground state (which is qualitatively correct for cri3 but incorrect for Ni3TeO6), hopefully the developers can check and fix this issue. Thank you for your attention,